Molecule

ID:108265

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₃
Molecular Mass
220.26434
Exact Mass
220.10994437
Charge
0
InChI
InChI=1S/C13H16O3/c14-12(11-7-3-1-4-8-11)9-5-2-6-10-13(15)16/h1,3-4,7-8H,2,5-6,9-10H2,(H,15,16)
InChIKey
DOQWHEUDAHLEPT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCC(=O)c1ccccc1
Isomeric Smiles
OC(=O)CCCCCC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.2196474
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3893532
LogD (pH = 7.4)
-0.33053014
Log P
2.6894622
Molar Refractivity
61.1571
Polarizability
23.782587
Polar Surface Area
54.37
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation